1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 419948
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C15H21NO4/c17-11-12-6-8-16(10-14(12)18)15(19)7-9-20-13-4-2-1-3-5-13/h1-5,12,14,17-18H,6-11H2/t12-,14+/m1/s1
• InChIKey: CGQXOTUDWMZMKO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(3-phenoxypropanoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08370646
• LogD (pH = 7.4): -0.08370647
• Log P: -0.08370642
• 摩尔折射率: 74.7258 cm^3
• 极化性: 29.31967 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -1.46
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5